PD159790   

GtoPdb Ligand ID: 8617

Synonyms: PD-159790
Compound class: Synthetic organic
Comment: ECE-1 selective inhibitor [2]
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 41.05
Molecular weight 450.05
XLogP 4.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCN1CCCC(C1)Nc1nc(nc2c1cc(I)cc2)C(F)(F)F
Isomeric SMILES CCN1CCCC(C1)Nc1nc(nc2c1cc(I)cc2)C(F)(F)F
InChI InChI=1S/C16H18F3IN4/c1-2-24-7-3-4-11(9-24)21-14-12-8-10(20)5-6-13(12)22-15(23-14)16(17,18)19/h5-6,8,11H,2-4,7,9H2,1H3,(H,21,22,23)
InChI Key IRWWFCJIOHCTMV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(1-ethylpiperidin-3-yl)-6-iodo-2-(trifluoromethyl)quinazolin-4-amine
Synonyms
PD-159790
Database Links
CAS Registry No. 179598-53-9 (source: PubChem)
GtoPdb PubChem SID 252166818
PubChem CID 9889954
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